Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50192141

Structure

InChI Key BHHYCPJVICRWIC-UHFFFAOYSA-N
Smiles CC(C)c1c(ccc(Nc2cc(C(C)C)c(cc2)c2ccccc2)c1)c1ccccc1
InChI
InChI=1S/C30H31N/c1-21(2)29-19-25(15-17-27(29)23-11-7-5-8-12-23)31-26-16-18-28(30(20-26)22(3)4)24-13-9-6-10-14-24/h5-22,31H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31N1
Molecular Weight 405.25
AlogP 9.01
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 12.03
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 38890-77-6
NORMAN SUSDAT
PubChem 56842555
ChemSpider 35766194.0